(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 405461
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(=O)c2c(onc2C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Fc1c(F)cccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H23F2N3O2/c1-11-17(12(2)28-24-11)21(27)26-10-15(14-4-3-5-16(22)18(14)23)20-19(26)13-6-8-25(20)9-7-13/h3-5,13,15,19-20H,6-10H2,1-2H3/t15-,19+,20+/m0/s1
• InChIKey: MXPCGQZEPJJWCP-CWFSZBLJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(dimethyl-1,2-oxazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9252233
• LogD (pH = 7.4): 2.1028318
• Log P: 2.1890974
• 摩尔折射率: 101.5941 cm^3
• 极化性: 37.60689 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.53
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2